1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[methyl(propan-2-yl)amino]ethan-1-one

• ChemBase编号: 597881
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CN(C(C)C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN(C(C)C)C
• InChI: InChI=1S/C22H33N3O2/c1-15(2)23(3)14-20(26)25-13-19(16-5-7-18(27-4)8-6-16)22-21(25)17-9-11-24(22)12-10-17/h5-8,15,17,19,21-22H,9-14H2,1-4H3/t19-,21+,22+/m0/s1
• InChIKey: GZPRFGHSGMUZNJ-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-[methyl(propan-2-yl)amino]ethan-1-one
• IUPAC传统名: 2-[isopropyl(methyl)amino]-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: N-{2-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}-N-methylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0675893
• LogD (pH = 7.4): 0.38290656
• Log P: 1.8612524
• 摩尔折射率: 108.3672 cm^3
• 极化性: 42.545868 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5